(3S,5S)-3-(fluoromethyl)-N-(3-methylpiperidin-4-yl)-5-phenyladamantane-1-carboxamide

C24H33FN2O — CID 137435953

IUPAC(3S,5S)-3-(fluoromethyl)-N-(3-methylpiperidin-4-yl)-5-phenyladamantane-1-carboxamide
SMILESCC1CNCCC1NC(=O)C12CC3C[C@@](CF)(C1)C[C@](c1ccccc1)(C3)C2
InChIInChI=1S/C24H33FN2O/c1-17-12-26-8-7-20(17)27-21(28)24-11-18-9-22(14-24,16-25)13-23(10-18,15-24)19-5-3-2-4-6-19/h2-6,17-18,20,26H,7-16H2,1H3,(H,27,28)/t17?,18?,20?,22-,23+,24?/m0/s1
InChIKeyODUQBNZLLWQCAE-QKHOMEQMSA-N
MW384.54 g/mol
LogP3.98
Rot. Bonds4

About (3S,5S)-3-(fluoromethyl)-N-(3-methylpiperidin-4-yl)-5-phenyladamantane-1-carboxamide

(3S,5S)-3-(fluoromethyl)-N-(3-methylpiperidin-4-yl)-5-phenyladamantane-1-carboxamide (PubChem CID 137435953) has the molecular formula C24H33FN2O and a molecular weight of 384.54 g/mol. Its IUPAC name is (3S,5S)-3-(fluoromethyl)-N-(3-methylpiperidin-4-yl)-5-phenyladamantane-1-carboxamide.

Molecular Properties

Compound Name(3S,5S)-3-(fluoromethyl)-N-(3-methylpiperidin-4-yl)-5-phenyladamantane-1-carboxamide
PubChem CID137435953
Molecular FormulaC24H33FN2O
Molecular Weight384.54 g/mol
Exact Mass384.26
IUPAC Name(3S,5S)-3-(fluoromethyl)-N-(3-methylpiperidin-4-yl)-5-phenyladamantane-1-carboxamide
SMILESCC1CNCCC1NC(=O)C12CC3C[C@@](CF)(C1)C[C@](c1ccccc1)(C3)C2
InChIInChI=1S/C24H33FN2O/c1-17-12-26-8-7-20(17)27-21(28)24-11-18-9-22(14-24,16-25)13-23(10-18,15-24)19-5-3-2-4-6-19/h2-6,17-18,20,26H,7-16H2,1H3,(H,27,28)/t17?,18?,20?,22-,23+,24?/m0/s1
InChIKeyODUQBNZLLWQCAE-QKHOMEQMSA-N
XLogP3.98
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.54
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(3S,5S)-3-(fluoromethyl)-5-phenyl-N-piperidin-4-yladamantane-1-carboxamide
CID 137435864
(5S,7S)-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3-[4-[(1R,3R)-3-ethyl-5-[(3-methylpiperidin-4-yl)carbamoyl]-1-adamantyl]phenyl]-5-methyl-7-phenyladamantane-1-carboxamide
CID 167295259
(3S,7S)-3-(2-fluoroethyl)-5-[4-[(1R,3S)-3-(2-fluoroethyl)-5-[[(3R,4R)-3-fluoropiperidin-4-yl]carbamoyl]-1-adamantyl]phenyl]-7-[4-[(3R,7S)-3-(fluoromethyl)-5-[[(2R,4S)-2-methylpiperidin-4-yl]carbamoyl]-7-phenyl-1-adamantyl]phenyl]-N-[(3S,4S)-3-fluoropiperidin-4-yl]adamantane-1-carboxamide
CID 175634098
(3R,5R)-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3-(fluoromethyl)-5-phenyladamantane-1-carboxamide
CID 137436092
(5S,7S)-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3-[4-[(1R,3S)-3-(ethoxymethyl)-5-[(3-methylpiperidin-4-yl)carbamoyl]-1-adamantyl]phenyl]-5-phenyl-7-propyladamantane-1-carboxamide
CID 175634227
(5R)-N-(3,3-dimethylpiperidin-4-yl)-3-ethyl-5-phenyladamantane-1-carboxamide
CID 137436159
3,5-dimethyl-N-(3-methylpiperidin-4-yl)adamantane-1-carboxamide;hydrochloride
CID 120555000
5-ethyl-N-[(3R,4R)-3-fluoropiperidin-4-yl]-3-phenyltricyclo[3.3.1.03,7]nonane-1-carboxamide
CID 166908354
N-(3-methylpiperidin-4-yl)-1-phenylcyclopropane-1-carboxamide
CID 120555297
(3S,5R)-N-(4-aminocyclohexyl)-3-(2-fluoroethyl)-5-phenyladamantane-1-carboxamide
CID 137436155
(1R,7R)-7-(2-fluoroethyl)-N-[(3R,4R)-3-fluoropiperidin-4-yl]-1-phenyltricyclo[3.3.1.03,7]nonane-3-carboxamide
CID 162525935
(3R,5R)-N-(3,3-dimethylpiperidin-4-yl)-3-methyl-5-phenyladamantane-1-carboxamide
CID 137436163

Frequently Asked Questions

What is the IUPAC name of (3S,5S)-3-(fluoromethyl)-N-(3-methylpiperidin-4-yl)-5-phenyladamantane-1-carboxamide?
The IUPAC name of (3S,5S)-3-(fluoromethyl)-N-(3-methylpiperidin-4-yl)-5-phenyladamantane-1-carboxamide (CID 137435953) is (3S,5S)-3-(fluoromethyl)-N-(3-methylpiperidin-4-yl)-5-phenyladamantane-1-carboxamide.
What is the SMILES notation for (3S,5S)-3-(fluoromethyl)-N-(3-methylpiperidin-4-yl)-5-phenyladamantane-1-carboxamide?
The canonical SMILES for (3S,5S)-3-(fluoromethyl)-N-(3-methylpiperidin-4-yl)-5-phenyladamantane-1-carboxamide is CC1CNCCC1NC(=O)C12CC3C[C@@](CF)(C1)C[C@](c1ccccc1)(C3)C2.
What is the InChIKey of (3S,5S)-3-(fluoromethyl)-N-(3-methylpiperidin-4-yl)-5-phenyladamantane-1-carboxamide?
The InChIKey is ODUQBNZLLWQCAE-QKHOMEQMSA-N. The full InChI is InChI=1S/C24H33FN2O/c1-17-12-26-8-7-20(17)27-21(28)24-11-18-9-22(14-24,16-25)13-23(10-18,15-24)19-5-3-2-4-6-19/h2-6,17-18,20,26H,7-16H2,1H3,(H,27,28)/t17?,18?,20?,22-,23+,24?/m0/s1.
What are the key properties of (3S,5S)-3-(fluoromethyl)-N-(3-methylpiperidin-4-yl)-5-phenyladamantane-1-carboxamide?
(3S,5S)-3-(fluoromethyl)-N-(3-methylpiperidin-4-yl)-5-phenyladamantane-1-carboxamide has a molecular weight of 384.54 g/mol, XLogP of 3.98, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-3-(fluoromethyl)-N-(3-methylpiperidin-4-yl)-5-phenyladamantane-1-carboxamide is sourced from PubChem (CID 137435953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).